iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine

C45H34IrN2O2-2 — CID 164802718

About iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine

iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine (PubChem CID 164802718) has the molecular formula C45H34IrN2O2-2 and a molecular weight of 827.00 g/mol. Its IUPAC name is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine.

Molecular Properties

• Compound Name: iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine
• PubChem CID: 164802718
• Molecular Formula: C45H34IrN2O2-2
• Molecular Weight: 827.00 g/mol
• Exact Mass: 827.23
• IUPAC Name: iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine
• SMILES: CC(C)c1c(-c2ccnc(-c3[c-]cccc3)c2)c2oc3ccccc3c2c2c1oc1ccccc12.Cc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir]
• InChI: InChI=1S/C32H22NO2.C13H12N.Ir/c1-19(2)27-28(21-16-17-33-24(18-21)20-10-4-3-5-11-20)32-30(23-13-7-9-15-26(23)35-32)29-22-12-6-8-14-25(22)34-31(27)29;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-10,12-19H,1-2H3;3-6,8-9H,1-2H3;/q2*-1
• InChIKey: NFPMNYIZCBEQIW-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.00
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine?

The IUPAC name of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine (CID 164802718) is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine.

What is the SMILES notation for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine?

The canonical SMILES for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine is CC(C)c1c(-c2ccnc(-c3[c-]cccc3)c2)c2oc3ccccc3c2c2c1oc1ccccc12.Cc1c[c-]c(-c2ccc(C)cn2)cc1.[Ir].

What is the InChIKey of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine?

The InChIKey is NFPMNYIZCBEQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22NO2.C13H12N.Ir/c1-19(2)27-28(21-16-17-33-24(18-21)20-10-4-3-5-11-20)32-30(23-13-7-9-15-26(23)35-32)29-22-12-6-8-14-25(22)34-31(27)29;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h3-10,12-19H,1-2H3;3-6,8-9H,1-2H3;/q2*-1;.

What are the key properties of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine?

iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine has a molecular weight of 827.00 g/mol, XLogP of 12.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenyl-4-(12-propan-2-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)pyridine is sourced from PubChem (CID 164802718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).